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ChemSpider 2D Image | 3,3,4,4-Tetraethylhexane | C14H30

3,3,4,4-Tetraethylhexane

  • Molecular FormulaC14H30
  • Average mass198.388 Da
  • Monoisotopic mass198.234756 Da
  • ChemSpider ID9107674

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,3,4,4-Tetraethylhexan [German] [ACD/IUPAC Name]
3,3,4,4-Tetraethylhexane [ACD/IUPAC Name]
3,3,4,4-Tétraéthylhexane [French] [ACD/IUPAC Name]
Hexane, 3,3,4,4-tetraethyl- [ACD/Index Name]
3,3,4,4-tetraethyl-hexane
5171-86-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 257.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.5±0.8 kJ/mol
Flash Point: 104.1±11.7 °C
Index of Refraction: 1.428
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46640.04
ACD/KOC (pH 5.5): 76468.06
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 46640.04
ACD/KOC (pH 7.4): 76468.06
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 259.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.393  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01377
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055083 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E+001  atm-m3/mole
   Group Method:   3.88E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.451E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  2.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2852
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5561
   Biowin6 (MITI Non-Linear Model):   0.5719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1539
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6559
     BioHC Half-Life (days)     :  45.2805

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  48.4 Pa (0.363 mm Hg)
  Log Koa (Koawin est  ): 4.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-008 
       Octanol/air (Koa) model:  3.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-006 
       Mackay model           :  4.96E-006 
       Octanol/air (Koa) model:  2.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8966 E-12 cm3/molecule-sec
      Half-Life =     1.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+004
      Log Koc:  4.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.686 (BCF = 4.851e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  16.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.437  hours
    Half-Life from Model Lake :      133.8  hours   (5.574 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.81  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    60.78  percent
    Total to Air:               38.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.779           32.5         1000       
   Water     2.61            900          1000       
   Soil      13.2            1.8e+003     1000       
   Sediment  83.4            8.1e+003     0          
     Persistence Time: 2.33e+003 hr




                    

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